N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 387425
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2c(Cl)cncc2)CCC1
• Canonical SMILES: Clc1cnccc1CN1CCCC(C1)CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H21ClN4O/c18-15-10-19-7-5-14(15)12-22-8-2-3-13(11-22)9-21-17(23)16-4-1-6-20-16/h1,4-7,10,13,20H,2-3,8-9,11-12H2,(H,21,23)
• InChIKey: FCJZDMMYNJPNRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• 别名: N-({1-[(3-chloropyridin-4-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37455508
• LogD (pH = 7.4): 1.290734
• Log P: 1.6872563
• 摩尔折射率: 92.1002 cm^3
• 极化性: 35.146843 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5